MMsINC Database Search


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MMsINC code: MMs00981169

Type: Neutral
Formula: C₁₅H₁₂FN₃O₂S

SMILES:

S(=O)(=O)(n1nc(cc1N)-c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C15H12FN3O2S/c16-12-6-8-13(9-7-12)22(20,21)19-15(17)10-14(18-19)11-4-2-1-3-5-11/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.729 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -4.48418	SlogP: 2.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0902631	Sterimol/B1: 3.21818	Sterimol/B2: 3.76785	Sterimol/B3: 5.0257
Sterimol/B4: 6.19267	Sterimol/L: 14.784

Surface and Volume Properties
Accessible surface: 523.51	Positive charged surface: 238.985	Negative charged surface: 284.525	Volume: 270.625
Hydrophobic surface: 405.614	Hydrophilic surface: 117.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.